USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 TYR OH : rot 30:sc= 0.391 USER MOD Set 1.2: A 43 ASN : amide:sc= 1.07 K(o=2.7,f=-5.1!) USER MOD Set 1.3: A 47 LYS NZ :NH3+ -123:sc= 1.2 (180deg=-0.213) USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc=-0.00629 USER MOD Set 2.2: A 25 MET CE :methyl -143:sc= -0.0917 (180deg=-0.358) USER MOD Single : A 8 SER OG : rot -165:sc= 1.1 USER MOD Single : A 12 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.101) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 100:sc= 1.23 USER MOD Single : A 23 MET CE :methyl -152:sc= -0.0583 (180deg=-0.418) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.577 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 175:sc= 0 (180deg=-0.04) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.737 -4.173 -1.137 1.00 0.00 N ATOM 60 CA GLY A 7 -13.192 -3.073 -1.910 1.00 0.00 C ATOM 61 C GLY A 7 -11.665 -3.048 -1.876 1.00 0.00 C ATOM 62 O GLY A 7 -11.039 -3.856 -1.188 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.530 -3.154 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.578 -2.131 -1.521 1.00 0.00 H new ATOM 66 N SER A 8 -11.056 -2.078 -2.553 1.00 0.00 N ATOM 67 CA SER A 8 -9.612 -1.911 -2.611 1.00 0.00 C ATOM 68 C SER A 8 -9.159 -0.783 -1.680 1.00 0.00 C ATOM 69 O SER A 8 -9.947 0.115 -1.334 1.00 0.00 O ATOM 70 CB SER A 8 -9.222 -1.623 -4.054 1.00 0.00 C ATOM 71 OG SER A 8 -7.824 -1.626 -4.190 1.00 0.00 O ATOM 0 H SER A 8 -11.565 -1.373 -3.086 1.00 0.00 H new ATOM 0 HA SER A 8 -9.117 -2.822 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.660 -2.373 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.622 -0.656 -4.360 1.00 0.00 H new ATOM 0 HG SER A 8 -7.577 -1.211 -5.043 1.00 0.00 H new ATOM 77 N VAL A 9 -7.889 -0.847 -1.279 1.00 0.00 N ATOM 78 CA VAL A 9 -7.240 0.114 -0.409 1.00 0.00 C ATOM 79 C VAL A 9 -6.953 1.366 -1.253 1.00 0.00 C ATOM 80 O VAL A 9 -6.362 1.275 -2.331 1.00 0.00 O ATOM 81 CB VAL A 9 -5.950 -0.502 0.193 1.00 0.00 C ATOM 82 CG1 VAL A 9 -5.210 0.514 1.065 1.00 0.00 C ATOM 83 CG2 VAL A 9 -6.185 -1.720 1.101 1.00 0.00 C ATOM 0 H VAL A 9 -7.266 -1.602 -1.567 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.873 0.386 0.435 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.381 -0.808 -0.685 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.310 0.055 1.474 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.934 1.379 0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.858 0.833 1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.229 -2.084 1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.818 -1.432 1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.675 -2.509 0.531 1.00 0.00 H new ATOM 93 N VAL A 10 -7.375 2.537 -0.773 1.00 0.00 N ATOM 94 CA VAL A 10 -7.160 3.812 -1.449 1.00 0.00 C ATOM 95 C VAL A 10 -6.521 4.780 -0.462 1.00 0.00 C ATOM 96 O VAL A 10 -6.785 4.708 0.739 1.00 0.00 O ATOM 97 CB VAL A 10 -8.453 4.409 -2.041 1.00 0.00 C ATOM 98 CG1 VAL A 10 -9.152 3.457 -3.023 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.452 4.854 -0.966 1.00 0.00 C ATOM 0 H VAL A 10 -7.882 2.625 0.108 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.499 3.638 -2.298 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.123 5.291 -2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.056 3.930 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.480 3.231 -3.851 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.417 2.534 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.341 5.265 -1.444 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.733 3.997 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.993 5.616 -0.336 1.00 0.00 H new ATOM 109 N ALA A 11 -5.663 5.667 -0.937 1.00 0.00 N ATOM 110 CA ALA A 11 -4.982 6.658 -0.133 1.00 0.00 C ATOM 111 C ALA A 11 -6.022 7.544 0.554 1.00 0.00 C ATOM 112 O ALA A 11 -6.896 8.124 -0.100 1.00 0.00 O ATOM 113 CB ALA A 11 -4.094 7.471 -1.057 1.00 0.00 C ATOM 0 H ALA A 11 -5.416 5.716 -1.925 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.370 6.193 0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.565 8.229 -0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.371 6.813 -1.539 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.707 7.956 -1.817 1.00 0.00 H new ATOM 119 N LYS A 12 -5.951 7.621 1.882 1.00 0.00 N ATOM 120 CA LYS A 12 -6.880 8.433 2.664 1.00 0.00 C ATOM 121 C LYS A 12 -6.668 9.923 2.410 1.00 0.00 C ATOM 122 O LYS A 12 -7.607 10.703 2.508 1.00 0.00 O ATOM 123 CB LYS A 12 -6.705 8.103 4.152 1.00 0.00 C ATOM 124 CG LYS A 12 -7.898 8.584 4.974 1.00 0.00 C ATOM 125 CD LYS A 12 -7.757 8.195 6.451 1.00 0.00 C ATOM 126 CE LYS A 12 -9.109 8.278 7.165 1.00 0.00 C ATOM 127 NZ LYS A 12 -9.759 9.589 6.986 1.00 0.00 N ATOM 0 H LYS A 12 -5.255 7.127 2.441 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.899 8.198 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.586 7.027 4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.793 8.569 4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.987 9.667 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.816 8.156 4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.361 7.183 6.529 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.041 8.856 6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.766 7.495 6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.967 8.088 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.550 9.678 7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.068 10.346 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.118 9.669 6.013 1.00 0.00 H new ATOM 141 N VAL A 13 -5.429 10.311 2.132 1.00 0.00 N ATOM 142 CA VAL A 13 -4.989 11.669 1.864 1.00 0.00 C ATOM 143 C VAL A 13 -3.849 11.593 0.858 1.00 0.00 C ATOM 144 O VAL A 13 -3.429 10.497 0.487 1.00 0.00 O ATOM 145 CB VAL A 13 -4.509 12.339 3.171 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.685 12.626 4.103 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.446 11.534 3.941 1.00 0.00 C ATOM 0 H VAL A 13 -4.660 9.642 2.086 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.808 12.266 1.464 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.037 13.268 2.851 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.320 13.097 5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.389 13.294 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.187 11.692 4.354 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.164 12.074 4.845 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.853 10.560 4.213 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.567 11.397 3.311 1.00 0.00 H new ATOM 157 N LYS A 14 -3.362 12.741 0.390 1.00 0.00 N ATOM 158 CA LYS A 14 -2.246 12.767 -0.543 1.00 0.00 C ATOM 159 C LYS A 14 -1.000 12.317 0.225 1.00 0.00 C ATOM 160 O LYS A 14 -0.808 12.738 1.369 1.00 0.00 O ATOM 161 CB LYS A 14 -2.119 14.180 -1.113 1.00 0.00 C ATOM 162 CG LYS A 14 -1.018 14.220 -2.168 1.00 0.00 C ATOM 163 CD LYS A 14 -1.117 15.483 -3.012 1.00 0.00 C ATOM 164 CE LYS A 14 -0.026 15.458 -4.079 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.118 16.651 -4.939 1.00 0.00 N ATOM 0 H LYS A 14 -3.724 13.661 0.643 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.388 12.094 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.067 14.490 -1.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.893 14.885 -0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.043 14.178 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.093 13.342 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.099 15.546 -3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.007 16.366 -2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.954 15.419 -3.604 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.122 14.557 -4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.631 16.618 -5.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.047 16.671 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.003 17.507 -4.359 1.00 0.00 H new ATOM 179 N ILE A 15 -0.154 11.487 -0.388 1.00 0.00 N ATOM 180 CA ILE A 15 1.063 10.953 0.217 1.00 0.00 C ATOM 181 C ILE A 15 2.216 11.203 -0.760 1.00 0.00 C ATOM 182 O ILE A 15 2.263 10.540 -1.799 1.00 0.00 O ATOM 183 CB ILE A 15 0.890 9.445 0.526 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.345 9.164 1.411 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.151 8.877 1.208 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.882 7.745 1.238 1.00 0.00 C ATOM 0 H ILE A 15 -0.302 11.161 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 15 1.277 11.447 1.165 1.00 0.00 H new ATOM 0 HB ILE A 15 0.737 8.948 -0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.082 9.324 2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.132 9.878 1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.006 7.817 1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.010 9.004 0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.330 9.408 2.143 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.749 7.603 1.883 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.173 7.590 0.199 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.107 7.027 1.508 1.00 0.00 H new ATOM 198 N PRO A 16 3.131 12.146 -0.481 1.00 0.00 N ATOM 199 CA PRO A 16 4.250 12.409 -1.369 1.00 0.00 C ATOM 200 C PRO A 16 5.237 11.239 -1.350 1.00 0.00 C ATOM 201 O PRO A 16 5.332 10.489 -0.371 1.00 0.00 O ATOM 202 CB PRO A 16 4.877 13.717 -0.887 1.00 0.00 C ATOM 203 CG PRO A 16 4.450 13.838 0.575 1.00 0.00 C ATOM 204 CD PRO A 16 3.179 12.999 0.696 1.00 0.00 C ATOM 0 HA PRO A 16 3.935 12.508 -2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.963 13.694 -0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.524 14.565 -1.474 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.229 13.471 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.262 14.877 0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.195 12.401 1.607 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.297 13.637 0.748 1.00 0.00 H new ATOM 212 N GLU A 17 6.002 11.095 -2.427 1.00 0.00 N ATOM 213 CA GLU A 17 7.010 10.060 -2.601 1.00 0.00 C ATOM 214 C GLU A 17 7.979 10.071 -1.413 1.00 0.00 C ATOM 215 O GLU A 17 8.278 11.119 -0.826 1.00 0.00 O ATOM 216 CB GLU A 17 7.718 10.313 -3.942 1.00 0.00 C ATOM 217 CG GLU A 17 9.057 9.591 -4.166 1.00 0.00 C ATOM 218 CD GLU A 17 9.881 10.157 -5.331 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.836 11.381 -5.609 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.669 9.388 -5.928 1.00 0.00 O ATOM 0 H GLU A 17 5.933 11.719 -3.231 1.00 0.00 H new ATOM 0 HA GLU A 17 6.560 9.067 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.039 10.025 -4.744 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.890 11.385 -4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.648 9.651 -3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.863 8.535 -4.351 1.00 0.00 H new ATOM 227 N GLY A 18 8.487 8.896 -1.049 1.00 0.00 N ATOM 228 CA GLY A 18 9.429 8.750 0.044 1.00 0.00 C ATOM 229 C GLY A 18 8.783 8.795 1.430 1.00 0.00 C ATOM 230 O GLY A 18 9.500 8.675 2.423 1.00 0.00 O ATOM 0 H GLY A 18 8.252 8.017 -1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.958 7.803 -0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.175 9.542 -0.024 1.00 0.00 H new ATOM 234 N THR A 19 7.462 8.952 1.537 1.00 0.00 N ATOM 235 CA THR A 19 6.788 8.998 2.828 1.00 0.00 C ATOM 236 C THR A 19 6.458 7.569 3.268 1.00 0.00 C ATOM 237 O THR A 19 6.056 6.735 2.448 1.00 0.00 O ATOM 238 CB THR A 19 5.526 9.865 2.701 1.00 0.00 C ATOM 239 OG1 THR A 19 5.867 11.113 2.141 1.00 0.00 O ATOM 240 CG2 THR A 19 4.844 10.159 4.034 1.00 0.00 C ATOM 0 H THR A 19 6.837 9.050 0.736 1.00 0.00 H new ATOM 0 HA THR A 19 7.429 9.445 3.588 1.00 0.00 H new ATOM 0 HB THR A 19 4.839 9.292 2.078 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.643 11.116 1.187 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.962 10.776 3.863 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.546 9.222 4.505 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.536 10.690 4.688 1.00 0.00 H new ATOM 248 N ILE A 20 6.669 7.263 4.551 1.00 0.00 N ATOM 249 CA ILE A 20 6.368 5.955 5.113 1.00 0.00 C ATOM 250 C ILE A 20 4.864 5.948 5.387 1.00 0.00 C ATOM 251 O ILE A 20 4.327 6.861 6.022 1.00 0.00 O ATOM 252 CB ILE A 20 7.202 5.705 6.385 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.699 5.534 6.050 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.697 4.509 7.207 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.102 4.174 5.462 1.00 0.00 C ATOM 0 H ILE A 20 7.055 7.922 5.227 1.00 0.00 H new ATOM 0 HA ILE A 20 6.629 5.146 4.430 1.00 0.00 H new ATOM 0 HB ILE A 20 7.080 6.593 7.005 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.985 6.313 5.343 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.277 5.701 6.959 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.324 4.383 8.090 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.667 4.689 7.516 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.741 3.605 6.599 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.174 4.166 5.265 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.857 3.384 6.172 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.561 4.006 4.531 1.00 0.00 H new ATOM 267 N LEU A 21 4.195 4.912 4.893 1.00 0.00 N ATOM 268 CA LEU A 21 2.768 4.693 5.032 1.00 0.00 C ATOM 269 C LEU A 21 2.415 4.415 6.488 1.00 0.00 C ATOM 270 O LEU A 21 3.158 3.747 7.218 1.00 0.00 O ATOM 271 CB LEU A 21 2.364 3.505 4.155 1.00 0.00 C ATOM 272 CG LEU A 21 2.427 3.788 2.642 1.00 0.00 C ATOM 273 CD1 LEU A 21 2.330 2.475 1.867 1.00 0.00 C ATOM 274 CD2 LEU A 21 1.277 4.691 2.201 1.00 0.00 C ATOM 0 H LEU A 21 4.656 4.173 4.363 1.00 0.00 H new ATOM 0 HA LEU A 21 2.228 5.585 4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.015 2.661 4.383 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.349 3.204 4.415 1.00 0.00 H new ATOM 0 HG LEU A 21 3.374 4.287 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.375 2.680 0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.159 1.825 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.387 1.982 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.348 4.873 1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.327 4.206 2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.334 5.640 2.735 1.00 0.00 H new ATOM 286 N THR A 22 1.246 4.883 6.904 1.00 0.00 N ATOM 287 CA THR A 22 0.708 4.732 8.248 1.00 0.00 C ATOM 288 C THR A 22 -0.797 4.530 8.118 1.00 0.00 C ATOM 289 O THR A 22 -1.378 5.024 7.149 1.00 0.00 O ATOM 290 CB THR A 22 1.065 5.985 9.088 1.00 0.00 C ATOM 291 OG1 THR A 22 0.794 7.200 8.404 1.00 0.00 O ATOM 292 CG2 THR A 22 2.552 6.011 9.455 1.00 0.00 C ATOM 0 H THR A 22 0.620 5.401 6.287 1.00 0.00 H new ATOM 0 HA THR A 22 1.136 3.872 8.763 1.00 0.00 H new ATOM 0 HB THR A 22 0.441 5.912 9.978 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.035 7.958 8.976 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.766 6.903 10.044 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.798 5.124 10.038 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.151 6.025 8.545 1.00 0.00 H new ATOM 300 N MET A 23 -1.440 3.837 9.065 1.00 0.00 N ATOM 301 CA MET A 23 -2.889 3.618 9.041 1.00 0.00 C ATOM 302 C MET A 23 -3.602 4.965 8.988 1.00 0.00 C ATOM 303 O MET A 23 -4.684 5.073 8.424 1.00 0.00 O ATOM 304 CB MET A 23 -3.357 2.809 10.257 1.00 0.00 C ATOM 305 CG MET A 23 -3.025 1.325 10.116 1.00 0.00 C ATOM 306 SD MET A 23 -3.838 0.485 8.729 1.00 0.00 S ATOM 307 CE MET A 23 -3.778 -1.206 9.361 1.00 0.00 C ATOM 0 H MET A 23 -0.972 3.414 9.866 1.00 0.00 H new ATOM 0 HA MET A 23 -3.137 3.038 8.152 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.886 3.202 11.158 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.433 2.930 10.381 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.946 1.219 10.003 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.300 0.817 11.040 1.00 0.00 H new ATOM 0 HE1 MET A 23 -3.753 -1.906 8.526 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.883 -1.335 9.969 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.661 -1.398 9.970 1.00 0.00 H new ATOM 317 N ASP A 24 -2.953 6.004 9.516 1.00 0.00 N ATOM 318 CA ASP A 24 -3.408 7.383 9.540 1.00 0.00 C ATOM 319 C ASP A 24 -3.708 7.901 8.132 1.00 0.00 C ATOM 320 O ASP A 24 -4.558 8.771 7.969 1.00 0.00 O ATOM 321 CB ASP A 24 -2.272 8.227 10.130 1.00 0.00 C ATOM 322 CG ASP A 24 -2.732 9.656 10.384 1.00 0.00 C ATOM 323 OD1 ASP A 24 -3.451 9.844 11.387 1.00 0.00 O ATOM 324 OD2 ASP A 24 -2.408 10.551 9.571 1.00 0.00 O ATOM 0 H ASP A 24 -2.043 5.892 9.963 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.323 7.448 10.129 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.928 7.780 11.063 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.423 8.230 9.446 1.00 0.00 H new ATOM 329 N MET A 25 -3.018 7.381 7.110 1.00 0.00 N ATOM 330 CA MET A 25 -3.169 7.782 5.727 1.00 0.00 C ATOM 331 C MET A 25 -3.744 6.642 4.880 1.00 0.00 C ATOM 332 O MET A 25 -3.807 6.789 3.657 1.00 0.00 O ATOM 333 CB MET A 25 -1.789 8.213 5.203 1.00 0.00 C ATOM 334 CG MET A 25 -1.120 9.337 5.998 1.00 0.00 C ATOM 335 SD MET A 25 0.461 9.895 5.306 1.00 0.00 S ATOM 336 CE MET A 25 1.440 8.371 5.200 1.00 0.00 C ATOM 0 H MET A 25 -2.321 6.648 7.238 1.00 0.00 H new ATOM 0 HA MET A 25 -3.871 8.613 5.658 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.129 7.345 5.203 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.894 8.534 4.167 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.801 10.186 6.050 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.957 8.997 7.021 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.481 8.590 5.440 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.051 7.639 5.907 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.377 7.968 4.189 1.00 0.00 H new ATOM 346 N LEU A 26 -4.092 5.482 5.460 1.00 0.00 N ATOM 347 CA LEU A 26 -4.653 4.366 4.703 1.00 0.00 C ATOM 348 C LEU A 26 -6.148 4.269 4.987 1.00 0.00 C ATOM 349 O LEU A 26 -6.587 4.574 6.097 1.00 0.00 O ATOM 350 CB LEU A 26 -4.008 3.010 5.058 1.00 0.00 C ATOM 351 CG LEU A 26 -2.521 2.807 4.712 1.00 0.00 C ATOM 352 CD1 LEU A 26 -1.981 1.563 5.431 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.285 2.610 3.210 1.00 0.00 C ATOM 0 H LEU A 26 -3.991 5.298 6.458 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.452 4.567 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.126 2.854 6.130 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.578 2.227 4.557 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.005 3.712 5.033 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.929 1.426 5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.084 1.692 6.508 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.546 0.686 5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.220 2.472 3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.830 1.730 2.868 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.637 3.488 2.668 1.00 0.00 H new ATOM 365 N THR A 27 -6.936 3.830 4.013 1.00 0.00 N ATOM 366 CA THR A 27 -8.376 3.644 4.117 1.00 0.00 C ATOM 367 C THR A 27 -8.802 2.674 3.001 1.00 0.00 C ATOM 368 O THR A 27 -7.987 2.300 2.148 1.00 0.00 O ATOM 369 CB THR A 27 -9.093 5.015 4.141 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.371 4.933 4.737 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.234 5.680 2.776 1.00 0.00 C ATOM 0 H THR A 27 -6.573 3.584 3.092 1.00 0.00 H new ATOM 0 HA THR A 27 -8.676 3.182 5.058 1.00 0.00 H new ATOM 0 HB THR A 27 -8.435 5.641 4.743 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.790 5.819 4.735 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.748 6.635 2.888 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.245 5.848 2.349 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.810 5.033 2.114 1.00 0.00 H new ATOM 379 N VAL A 28 -10.058 2.230 3.005 1.00 0.00 N ATOM 380 CA VAL A 28 -10.610 1.306 2.019 1.00 0.00 C ATOM 381 C VAL A 28 -11.856 1.947 1.424 1.00 0.00 C ATOM 382 O VAL A 28 -12.535 2.755 2.057 1.00 0.00 O ATOM 383 CB VAL A 28 -10.886 -0.071 2.673 1.00 0.00 C ATOM 384 CG1 VAL A 28 -11.632 -1.062 1.762 1.00 0.00 C ATOM 385 CG2 VAL A 28 -9.567 -0.724 3.107 1.00 0.00 C ATOM 0 H VAL A 28 -10.736 2.511 3.713 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.903 1.117 1.211 1.00 0.00 H new ATOM 0 HB VAL A 28 -11.531 0.140 3.526 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.786 -2.001 2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -12.598 -0.642 1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.042 -1.246 0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.773 -1.691 3.565 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.927 -0.864 2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -9.063 -0.081 3.828 1.00 0.00 H new ATOM 395 N LYS A 29 -12.153 1.576 0.182 1.00 0.00 N ATOM 396 CA LYS A 29 -13.295 2.044 -0.579 1.00 0.00 C ATOM 397 C LYS A 29 -14.001 0.803 -1.065 1.00 0.00 C ATOM 398 O LYS A 29 -13.430 0.080 -1.881 1.00 0.00 O ATOM 399 CB LYS A 29 -12.813 2.898 -1.754 1.00 0.00 C ATOM 400 CG LYS A 29 -12.719 4.379 -1.396 1.00 0.00 C ATOM 401 CD LYS A 29 -14.052 5.107 -1.293 1.00 0.00 C ATOM 402 CE LYS A 29 -14.799 4.970 -2.618 1.00 0.00 C ATOM 403 NZ LYS A 29 -15.681 6.113 -2.843 1.00 0.00 N ATOM 0 H LYS A 29 -11.578 0.914 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.964 2.664 0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.836 2.543 -2.081 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.495 2.773 -2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.197 4.474 -0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.107 4.880 -2.146 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.647 4.689 -0.481 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.889 6.159 -1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.083 4.892 -3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.383 4.050 -2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.177 5.996 -3.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.377 6.171 -2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.118 6.987 -2.867 1.00 0.00 H new ATOM 417 N VAL A 30 -15.177 0.510 -0.520 1.00 0.00 N ATOM 418 CA VAL A 30 -15.943 -0.664 -0.925 1.00 0.00 C ATOM 419 C VAL A 30 -16.261 -0.577 -2.421 1.00 0.00 C ATOM 420 O VAL A 30 -16.365 0.520 -2.989 1.00 0.00 O ATOM 421 CB VAL A 30 -17.203 -0.830 -0.065 1.00 0.00 C ATOM 422 CG1 VAL A 30 -16.821 -1.118 1.396 1.00 0.00 C ATOM 423 CG2 VAL A 30 -18.107 0.396 -0.177 1.00 0.00 C ATOM 0 H VAL A 30 -15.622 1.072 0.206 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.344 -1.560 -0.760 1.00 0.00 H new ATOM 0 HB VAL A 30 -17.767 -1.684 -0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -17.726 -1.233 1.993 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -16.235 -2.036 1.445 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -16.231 -0.290 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -18.993 0.253 0.442 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -17.566 1.279 0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -18.408 0.532 -1.216 1.00 0.00 H new ATOM 433 N GLY A 31 -16.403 -1.735 -3.054 1.00 0.00 N ATOM 434 CA GLY A 31 -16.709 -1.868 -4.457 1.00 0.00 C ATOM 435 C GLY A 31 -16.142 -3.173 -4.973 1.00 0.00 C ATOM 436 O GLY A 31 -16.760 -4.227 -4.811 1.00 0.00 O ATOM 0 H GLY A 31 -16.303 -2.633 -2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.788 -1.842 -4.609 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.288 -1.030 -5.013 1.00 0.00 H new ATOM 440 N GLU A 32 -14.947 -3.101 -5.544 1.00 0.00 N ATOM 441 CA GLU A 32 -14.206 -4.198 -6.141 1.00 0.00 C ATOM 442 C GLU A 32 -12.760 -4.200 -5.628 1.00 0.00 C ATOM 443 O GLU A 32 -12.289 -3.180 -5.111 1.00 0.00 O ATOM 444 CB GLU A 32 -14.278 -4.053 -7.676 1.00 0.00 C ATOM 445 CG GLU A 32 -13.573 -2.825 -8.279 1.00 0.00 C ATOM 446 CD GLU A 32 -14.198 -1.492 -7.859 1.00 0.00 C ATOM 447 OE1 GLU A 32 -15.143 -1.025 -8.532 1.00 0.00 O ATOM 448 OE2 GLU A 32 -13.786 -0.891 -6.846 1.00 0.00 O ATOM 0 H GLU A 32 -14.440 -2.218 -5.605 1.00 0.00 H new ATOM 0 HA GLU A 32 -14.642 -5.157 -5.859 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.848 -4.949 -8.125 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -15.328 -4.022 -7.968 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -12.525 -2.835 -7.980 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.596 -2.901 -9.366 1.00 0.00 H new ATOM 455 N PRO A 33 -12.014 -5.304 -5.786 1.00 0.00 N ATOM 456 CA PRO A 33 -10.643 -5.399 -5.319 1.00 0.00 C ATOM 457 C PRO A 33 -9.685 -4.842 -6.377 1.00 0.00 C ATOM 458 O PRO A 33 -8.798 -5.549 -6.849 1.00 0.00 O ATOM 459 CB PRO A 33 -10.454 -6.887 -5.023 1.00 0.00 C ATOM 460 CG PRO A 33 -11.252 -7.546 -6.144 1.00 0.00 C ATOM 461 CD PRO A 33 -12.411 -6.574 -6.384 1.00 0.00 C ATOM 0 HA PRO A 33 -10.430 -4.807 -4.429 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.403 -7.176 -5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -10.836 -7.157 -4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.648 -7.678 -7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.611 -8.533 -5.853 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.606 -6.457 -7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.330 -6.946 -5.931 1.00 0.00 H new ATOM 469 N LYS A 34 -9.902 -3.606 -6.838 1.00 0.00 N ATOM 470 CA LYS A 34 -9.047 -2.938 -7.823 1.00 0.00 C ATOM 471 C LYS A 34 -7.755 -2.536 -7.099 1.00 0.00 C ATOM 472 O LYS A 34 -7.569 -1.360 -6.828 1.00 0.00 O ATOM 473 CB LYS A 34 -9.764 -1.712 -8.447 1.00 0.00 C ATOM 474 CG LYS A 34 -10.398 -0.718 -7.444 1.00 0.00 C ATOM 475 CD LYS A 34 -10.564 0.707 -7.989 1.00 0.00 C ATOM 476 CE LYS A 34 -11.197 1.579 -6.896 1.00 0.00 C ATOM 477 NZ LYS A 34 -11.277 3.011 -7.256 1.00 0.00 N ATOM 0 H LYS A 34 -10.689 -3.033 -6.532 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.819 -3.606 -8.654 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.046 -1.170 -9.062 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -10.546 -2.074 -9.114 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.375 -1.096 -7.144 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.781 -0.682 -6.546 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.597 1.114 -8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.193 0.701 -8.879 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.200 1.210 -6.683 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.618 1.475 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.714 3.541 -6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.320 3.379 -7.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.854 3.121 -8.115 1.00 0.00 H new ATOM 491 N GLY A 35 -6.882 -3.462 -6.722 1.00 0.00 N ATOM 492 CA GLY A 35 -5.649 -3.175 -6.001 1.00 0.00 C ATOM 493 C GLY A 35 -5.601 -4.015 -4.727 1.00 0.00 C ATOM 494 O GLY A 35 -6.188 -5.096 -4.676 1.00 0.00 O ATOM 0 H GLY A 35 -7.015 -4.455 -6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.787 -3.398 -6.630 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.598 -2.115 -5.753 1.00 0.00 H new ATOM 498 N TYR A 36 -4.894 -3.517 -3.710 1.00 0.00 N ATOM 499 CA TYR A 36 -4.705 -4.196 -2.432 1.00 0.00 C ATOM 500 C TYR A 36 -6.006 -4.610 -1.709 1.00 0.00 C ATOM 501 O TYR A 36 -6.914 -3.779 -1.563 1.00 0.00 O ATOM 502 CB TYR A 36 -3.816 -3.334 -1.521 1.00 0.00 C ATOM 503 CG TYR A 36 -2.631 -4.105 -0.993 1.00 0.00 C ATOM 504 CD1 TYR A 36 -1.517 -4.299 -1.825 1.00 0.00 C ATOM 505 CD2 TYR A 36 -2.670 -4.692 0.284 1.00 0.00 C ATOM 506 CE1 TYR A 36 -0.468 -5.137 -1.422 1.00 0.00 C ATOM 507 CE2 TYR A 36 -1.613 -5.513 0.704 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.530 -5.776 -0.167 1.00 0.00 C ATOM 509 OH TYR A 36 0.435 -6.665 0.188 1.00 0.00 O ATOM 0 H TYR A 36 -4.428 -2.611 -3.756 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.214 -5.142 -2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.464 -2.464 -2.076 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.408 -2.961 -0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.468 -3.800 -2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.510 -4.512 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.383 -5.292 -2.069 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.626 -5.945 1.694 1.00 0.00 H new ATOM 0 HH TYR A 36 1.281 -6.419 -0.242 1.00 0.00 H new ATOM 519 N PRO A 37 -6.099 -5.852 -1.186 1.00 0.00 N ATOM 520 CA PRO A 37 -7.278 -6.337 -0.471 1.00 0.00 C ATOM 521 C PRO A 37 -7.373 -5.714 0.940 1.00 0.00 C ATOM 522 O PRO A 37 -6.350 -5.323 1.517 1.00 0.00 O ATOM 523 CB PRO A 37 -7.114 -7.860 -0.410 1.00 0.00 C ATOM 524 CG PRO A 37 -5.602 -8.039 -0.372 1.00 0.00 C ATOM 525 CD PRO A 37 -5.110 -6.920 -1.288 1.00 0.00 C ATOM 0 HA PRO A 37 -8.203 -6.056 -0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.593 -8.283 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.557 -8.349 -1.278 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.207 -7.938 0.639 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.301 -9.022 -0.735 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.125 -6.570 -0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.018 -7.270 -2.316 1.00 0.00 H new ATOM 533 N PRO A 38 -8.577 -5.647 1.543 1.00 0.00 N ATOM 534 CA PRO A 38 -8.749 -5.053 2.865 1.00 0.00 C ATOM 535 C PRO A 38 -8.168 -5.890 4.000 1.00 0.00 C ATOM 536 O PRO A 38 -7.838 -5.346 5.053 1.00 0.00 O ATOM 537 CB PRO A 38 -10.262 -4.919 3.096 1.00 0.00 C ATOM 538 CG PRO A 38 -10.942 -5.366 1.805 1.00 0.00 C ATOM 539 CD PRO A 38 -9.857 -6.075 0.995 1.00 0.00 C ATOM 0 HA PRO A 38 -8.217 -4.102 2.877 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.582 -5.536 3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.527 -3.890 3.337 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.777 -6.035 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.345 -4.513 1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.966 -7.157 1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.932 -5.816 -0.061 1.00 0.00 H new ATOM 547 N GLU A 39 -8.043 -7.200 3.806 1.00 0.00 N ATOM 548 CA GLU A 39 -7.549 -8.120 4.814 1.00 0.00 C ATOM 549 C GLU A 39 -6.020 -8.219 4.899 1.00 0.00 C ATOM 550 O GLU A 39 -5.539 -8.984 5.734 1.00 0.00 O ATOM 551 CB GLU A 39 -8.234 -9.482 4.611 1.00 0.00 C ATOM 552 CG GLU A 39 -9.729 -9.462 4.992 1.00 0.00 C ATOM 553 CD GLU A 39 -10.631 -8.744 3.979 1.00 0.00 C ATOM 554 OE1 GLU A 39 -10.471 -9.025 2.765 1.00 0.00 O ATOM 555 OE2 GLU A 39 -11.492 -7.939 4.411 1.00 0.00 O ATOM 0 H GLU A 39 -8.288 -7.655 2.927 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.816 -7.719 5.792 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.134 -9.782 3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.721 -10.234 5.210 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.076 -10.489 5.106 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.838 -8.979 5.963 1.00 0.00 H new ATOM 562 N ASP A 40 -5.254 -7.451 4.109 1.00 0.00 N ATOM 563 CA ASP A 40 -3.779 -7.475 4.133 1.00 0.00 C ATOM 564 C ASP A 40 -3.187 -6.082 4.375 1.00 0.00 C ATOM 565 O ASP A 40 -1.984 -5.946 4.591 1.00 0.00 O ATOM 566 CB ASP A 40 -3.190 -8.084 2.851 1.00 0.00 C ATOM 567 CG ASP A 40 -3.386 -9.594 2.779 1.00 0.00 C ATOM 568 OD1 ASP A 40 -4.506 -10.043 2.452 1.00 0.00 O ATOM 569 OD2 ASP A 40 -2.428 -10.330 3.110 1.00 0.00 O ATOM 0 H ASP A 40 -5.639 -6.792 3.432 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.501 -8.114 4.971 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.657 -7.618 1.983 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.125 -7.856 2.800 1.00 0.00 H new ATOM 574 N ILE A 41 -4.025 -5.047 4.417 1.00 0.00 N ATOM 575 CA ILE A 41 -3.712 -3.629 4.625 1.00 0.00 C ATOM 576 C ILE A 41 -2.632 -3.368 5.688 1.00 0.00 C ATOM 577 O ILE A 41 -1.815 -2.459 5.528 1.00 0.00 O ATOM 578 CB ILE A 41 -5.034 -2.882 4.932 1.00 0.00 C ATOM 579 CG1 ILE A 41 -4.815 -1.353 4.946 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.682 -3.375 6.244 1.00 0.00 C ATOM 581 CD1 ILE A 41 -6.113 -0.555 5.095 1.00 0.00 C ATOM 0 H ILE A 41 -5.028 -5.189 4.296 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.265 -3.243 3.709 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.734 -3.111 4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.144 -1.097 5.766 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.318 -1.056 4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.606 -2.826 6.422 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.902 -4.439 6.163 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.995 -3.208 7.074 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.886 0.511 5.097 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.778 -0.783 4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.600 -0.824 6.032 1.00 0.00 H new ATOM 593 N PHE A 42 -2.583 -4.177 6.750 1.00 0.00 N ATOM 594 CA PHE A 42 -1.633 -4.070 7.851 1.00 0.00 C ATOM 595 C PHE A 42 -0.161 -4.146 7.420 1.00 0.00 C ATOM 596 O PHE A 42 0.709 -3.888 8.256 1.00 0.00 O ATOM 597 CB PHE A 42 -1.921 -5.175 8.875 1.00 0.00 C ATOM 598 CG PHE A 42 -3.354 -5.276 9.358 1.00 0.00 C ATOM 599 CD1 PHE A 42 -3.804 -4.433 10.392 1.00 0.00 C ATOM 600 CD2 PHE A 42 -4.220 -6.246 8.812 1.00 0.00 C ATOM 601 CE1 PHE A 42 -5.109 -4.574 10.893 1.00 0.00 C ATOM 602 CE2 PHE A 42 -5.523 -6.386 9.322 1.00 0.00 C ATOM 603 CZ PHE A 42 -5.966 -5.560 10.368 1.00 0.00 C ATOM 0 H PHE A 42 -3.232 -4.955 6.867 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.773 -3.079 8.283 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.638 -6.132 8.437 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.277 -5.018 9.740 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -3.147 -3.679 10.799 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -3.883 -6.879 8.005 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.456 -3.924 11.683 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.186 -7.132 8.908 1.00 0.00 H new ATOM 0 HZ PHE A 42 -6.962 -5.681 10.769 1.00 0.00 H new ATOM 613 N ASN A 43 0.160 -4.533 6.181 1.00 0.00 N ATOM 614 CA ASN A 43 1.545 -4.591 5.699 1.00 0.00 C ATOM 615 C ASN A 43 1.897 -3.339 4.918 1.00 0.00 C ATOM 616 O ASN A 43 3.072 -2.993 4.833 1.00 0.00 O ATOM 617 CB ASN A 43 1.822 -5.837 4.870 1.00 0.00 C ATOM 618 CG ASN A 43 1.252 -5.844 3.454 1.00 0.00 C ATOM 619 OD1 ASN A 43 1.573 -4.994 2.629 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.421 -6.812 3.128 1.00 0.00 N ATOM 0 H ASN A 43 -0.531 -4.814 5.485 1.00 0.00 H new ATOM 0 HA ASN A 43 2.184 -4.647 6.581 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.902 -5.973 4.806 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.424 -6.700 5.404 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.039 -6.860 2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.160 -7.514 3.820 1.00 0.00 H new ATOM 627 N LEU A 44 0.900 -2.658 4.345 1.00 0.00 N ATOM 628 CA LEU A 44 1.142 -1.432 3.605 1.00 0.00 C ATOM 629 C LEU A 44 1.675 -0.420 4.598 1.00 0.00 C ATOM 630 O LEU A 44 2.527 0.389 4.247 1.00 0.00 O ATOM 631 CB LEU A 44 -0.137 -0.897 2.943 1.00 0.00 C ATOM 632 CG LEU A 44 -0.669 -1.766 1.790 1.00 0.00 C ATOM 633 CD1 LEU A 44 -2.068 -1.274 1.424 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.233 -1.684 0.554 1.00 0.00 C ATOM 0 H LEU A 44 -0.079 -2.941 4.384 1.00 0.00 H new ATOM 0 HA LEU A 44 1.852 -1.621 2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.914 -0.807 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.057 0.107 2.565 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.689 -2.805 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.464 -1.878 0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.723 -1.362 2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.017 -0.231 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.177 -2.311 -0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.284 -0.651 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.234 -2.031 0.810 1.00 0.00 H new ATOM 646 N VAL A 45 1.142 -0.433 5.821 1.00 0.00 N ATOM 647 CA VAL A 45 1.590 0.491 6.851 1.00 0.00 C ATOM 648 C VAL A 45 3.019 0.076 7.198 1.00 0.00 C ATOM 649 O VAL A 45 3.266 -1.056 7.608 1.00 0.00 O ATOM 650 CB VAL A 45 0.609 0.596 8.039 1.00 0.00 C ATOM 651 CG1 VAL A 45 -0.050 -0.714 8.439 1.00 0.00 C ATOM 652 CG2 VAL A 45 1.269 1.201 9.281 1.00 0.00 C ATOM 0 H VAL A 45 0.404 -1.072 6.116 1.00 0.00 H new ATOM 0 HA VAL A 45 1.600 1.522 6.497 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.172 1.256 7.662 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.721 -0.542 9.281 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.618 -1.107 7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.716 -1.434 8.727 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.541 1.255 10.090 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.107 0.576 9.588 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.629 2.203 9.050 1.00 0.00 H new ATOM 662 N GLY A 46 3.957 0.988 6.980 1.00 0.00 N ATOM 663 CA GLY A 46 5.375 0.808 7.226 1.00 0.00 C ATOM 664 C GLY A 46 6.189 0.798 5.939 1.00 0.00 C ATOM 665 O GLY A 46 7.411 0.932 6.006 1.00 0.00 O ATOM 0 H GLY A 46 3.737 1.913 6.611 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.733 1.608 7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.533 -0.129 7.760 1.00 0.00 H new ATOM 669 N LYS A 47 5.559 0.606 4.773 1.00 0.00 N ATOM 670 CA LYS A 47 6.281 0.616 3.504 1.00 0.00 C ATOM 671 C LYS A 47 6.382 2.062 3.044 1.00 0.00 C ATOM 672 O LYS A 47 5.590 2.909 3.462 1.00 0.00 O ATOM 673 CB LYS A 47 5.583 -0.260 2.448 1.00 0.00 C ATOM 674 CG LYS A 47 5.723 -1.738 2.820 1.00 0.00 C ATOM 675 CD LYS A 47 5.309 -2.730 1.725 1.00 0.00 C ATOM 676 CE LYS A 47 3.786 -2.745 1.622 1.00 0.00 C ATOM 677 NZ LYS A 47 3.268 -3.821 0.763 1.00 0.00 N ATOM 0 H LYS A 47 4.556 0.443 4.687 1.00 0.00 H new ATOM 0 HA LYS A 47 7.276 0.193 3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.529 0.008 2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.022 -0.080 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.761 -1.931 3.089 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.122 -1.931 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.749 -2.442 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.681 -3.727 1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.363 -2.852 2.621 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.446 -1.785 1.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.686 -3.410 0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.063 -4.344 0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.688 -4.470 1.332 1.00 0.00 H new ATOM 691 N LYS A 48 7.339 2.357 2.176 1.00 0.00 N ATOM 692 CA LYS A 48 7.553 3.693 1.647 1.00 0.00 C ATOM 693 C LYS A 48 7.010 3.751 0.232 1.00 0.00 C ATOM 694 O LYS A 48 7.160 2.771 -0.502 1.00 0.00 O ATOM 695 CB LYS A 48 9.055 3.971 1.657 1.00 0.00 C ATOM 696 CG LYS A 48 9.333 5.477 1.654 1.00 0.00 C ATOM 697 CD LYS A 48 10.832 5.752 1.508 1.00 0.00 C ATOM 698 CE LYS A 48 11.639 5.117 2.637 1.00 0.00 C ATOM 699 NZ LYS A 48 13.071 5.386 2.468 1.00 0.00 N ATOM 0 H LYS A 48 7.996 1.665 1.816 1.00 0.00 H new ATOM 0 HA LYS A 48 7.041 4.443 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.507 3.516 2.538 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.520 3.510 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.790 5.950 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.965 5.921 2.579 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.181 5.365 0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.005 6.828 1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.301 5.509 3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.466 4.041 2.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 13.601 4.945 3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 13.394 4.991 1.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.235 6.413 2.476 1.00 0.00 H new ATOM 713 N VAL A 49 6.358 4.855 -0.135 1.00 0.00 N ATOM 714 CA VAL A 49 5.840 4.994 -1.488 1.00 0.00 C ATOM 715 C VAL A 49 7.006 5.337 -2.414 1.00 0.00 C ATOM 716 O VAL A 49 7.827 6.205 -2.099 1.00 0.00 O ATOM 717 CB VAL A 49 4.753 6.074 -1.605 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.421 5.563 -1.078 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.031 7.385 -0.885 1.00 0.00 C ATOM 0 H VAL A 49 6.180 5.651 0.477 1.00 0.00 H new ATOM 0 HA VAL A 49 5.373 4.050 -1.769 1.00 0.00 H new ATOM 0 HB VAL A 49 4.736 6.285 -2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.668 6.346 -1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.112 4.691 -1.655 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.527 5.285 -0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.196 8.069 -1.038 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.154 7.196 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.943 7.832 -1.281 1.00 0.00 H new ATOM 729 N LEU A 50 7.054 4.669 -3.562 1.00 0.00 N ATOM 730 CA LEU A 50 8.078 4.861 -4.579 1.00 0.00 C ATOM 731 C LEU A 50 7.787 6.073 -5.464 1.00 0.00 C ATOM 732 O LEU A 50 8.684 6.493 -6.190 1.00 0.00 O ATOM 733 CB LEU A 50 8.119 3.615 -5.485 1.00 0.00 C ATOM 734 CG LEU A 50 8.887 2.436 -4.865 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.499 1.148 -5.592 1.00 0.00 C ATOM 736 CD2 LEU A 50 10.404 2.638 -4.985 1.00 0.00 C ATOM 0 H LEU A 50 6.364 3.962 -3.816 1.00 0.00 H new ATOM 0 HA LEU A 50 9.026 5.022 -4.067 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.099 3.300 -5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.581 3.881 -6.436 1.00 0.00 H new ATOM 0 HG LEU A 50 8.627 2.374 -3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.040 0.308 -5.157 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.427 0.981 -5.489 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.753 1.236 -6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.921 1.789 -4.538 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.678 2.717 -6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.692 3.552 -4.465 1.00 0.00 H new ATOM 748 N VAL A 51 6.559 6.602 -5.441 1.00 0.00 N ATOM 749 CA VAL A 51 6.073 7.728 -6.228 1.00 0.00 C ATOM 750 C VAL A 51 5.039 8.502 -5.398 1.00 0.00 C ATOM 751 O VAL A 51 4.561 7.995 -4.384 1.00 0.00 O ATOM 752 CB VAL A 51 5.431 7.197 -7.538 1.00 0.00 C ATOM 753 CG1 VAL A 51 6.456 6.515 -8.460 1.00 0.00 C ATOM 754 CG2 VAL A 51 4.278 6.199 -7.302 1.00 0.00 C ATOM 0 H VAL A 51 5.834 6.226 -4.830 1.00 0.00 H new ATOM 0 HA VAL A 51 6.896 8.395 -6.487 1.00 0.00 H new ATOM 0 HB VAL A 51 5.033 8.093 -8.014 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.956 6.162 -9.362 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.233 7.230 -8.732 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.907 5.670 -7.940 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.878 5.871 -8.262 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.651 5.336 -6.750 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.489 6.684 -6.727 1.00 0.00 H new ATOM 764 N THR A 52 4.712 9.730 -5.788 1.00 0.00 N ATOM 765 CA THR A 52 3.732 10.548 -5.094 1.00 0.00 C ATOM 766 C THR A 52 2.339 10.042 -5.481 1.00 0.00 C ATOM 767 O THR A 52 2.052 9.806 -6.660 1.00 0.00 O ATOM 768 CB THR A 52 3.957 12.027 -5.456 1.00 0.00 C ATOM 769 OG1 THR A 52 5.179 12.453 -4.883 1.00 0.00 O ATOM 770 CG2 THR A 52 2.849 12.965 -4.965 1.00 0.00 C ATOM 0 H THR A 52 5.125 10.186 -6.602 1.00 0.00 H new ATOM 0 HA THR A 52 3.832 10.472 -4.011 1.00 0.00 H new ATOM 0 HB THR A 52 3.964 12.081 -6.545 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.335 13.394 -5.108 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.081 13.988 -5.260 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.898 12.667 -5.407 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.778 12.907 -3.879 1.00 0.00 H new ATOM 778 N VAL A 53 1.495 9.851 -4.473 1.00 0.00 N ATOM 779 CA VAL A 53 0.113 9.401 -4.573 1.00 0.00 C ATOM 780 C VAL A 53 -0.775 10.664 -4.495 1.00 0.00 C ATOM 781 O VAL A 53 -0.279 11.792 -4.428 1.00 0.00 O ATOM 782 CB VAL A 53 -0.137 8.362 -3.441 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.549 7.767 -3.465 1.00 0.00 C ATOM 784 CG2 VAL A 53 0.843 7.173 -3.472 1.00 0.00 C ATOM 0 H VAL A 53 1.775 10.016 -3.506 1.00 0.00 H new ATOM 0 HA VAL A 53 -0.123 8.894 -5.509 1.00 0.00 H new ATOM 0 HB VAL A 53 0.012 8.948 -2.534 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.656 7.051 -2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.282 8.565 -3.346 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.715 7.262 -4.416 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.611 6.489 -2.656 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.749 6.649 -4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.863 7.539 -3.359 1.00 0.00 H new ATOM 794 N GLU A 54 -2.095 10.510 -4.534 1.00 0.00 N ATOM 795 CA GLU A 54 -3.107 11.547 -4.434 1.00 0.00 C ATOM 796 C GLU A 54 -4.186 11.050 -3.491 1.00 0.00 C ATOM 797 O GLU A 54 -4.239 9.870 -3.155 1.00 0.00 O ATOM 798 CB GLU A 54 -3.792 11.809 -5.776 1.00 0.00 C ATOM 799 CG GLU A 54 -2.935 12.668 -6.688 1.00 0.00 C ATOM 800 CD GLU A 54 -3.777 13.385 -7.746 1.00 0.00 C ATOM 801 OE1 GLU A 54 -4.831 12.853 -8.166 1.00 0.00 O ATOM 802 OE2 GLU A 54 -3.368 14.500 -8.144 1.00 0.00 O ATOM 0 H GLU A 54 -2.513 9.586 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.621 12.461 -4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.006 10.859 -6.266 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.749 12.302 -5.606 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.395 13.404 -6.093 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.188 12.044 -7.179 1.00 0.00 H new ATOM 809 N GLU A 55 -5.036 11.954 -3.022 1.00 0.00 N ATOM 810 CA GLU A 55 -6.132 11.556 -2.161 1.00 0.00 C ATOM 811 C GLU A 55 -7.053 10.689 -3.034 1.00 0.00 C ATOM 812 O GLU A 55 -7.250 10.991 -4.214 1.00 0.00 O ATOM 813 CB GLU A 55 -6.820 12.822 -1.649 1.00 0.00 C ATOM 814 CG GLU A 55 -8.055 12.547 -0.788 1.00 0.00 C ATOM 815 CD GLU A 55 -8.465 13.834 -0.075 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.843 14.156 0.964 1.00 0.00 O ATOM 817 OE2 GLU A 55 -9.290 14.614 -0.610 1.00 0.00 O ATOM 0 H GLU A 55 -4.986 12.953 -3.222 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.822 10.986 -1.285 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.105 13.403 -1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.112 13.436 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.874 12.185 -1.410 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.839 11.766 -0.059 1.00 0.00 H new ATOM 824 N ASP A 56 -7.617 9.622 -2.465 1.00 0.00 N ATOM 825 CA ASP A 56 -8.528 8.675 -3.115 1.00 0.00 C ATOM 826 C ASP A 56 -7.885 7.799 -4.202 1.00 0.00 C ATOM 827 O ASP A 56 -8.600 7.047 -4.873 1.00 0.00 O ATOM 828 CB ASP A 56 -9.816 9.383 -3.600 1.00 0.00 C ATOM 829 CG ASP A 56 -10.922 9.411 -2.556 1.00 0.00 C ATOM 830 OD1 ASP A 56 -11.139 8.393 -1.856 1.00 0.00 O ATOM 831 OD2 ASP A 56 -11.654 10.422 -2.488 1.00 0.00 O ATOM 0 H ASP A 56 -7.443 9.382 -1.489 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.806 7.960 -2.341 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.573 10.406 -3.888 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.184 8.879 -4.494 1.00 0.00 H new ATOM 836 N ASP A 57 -6.568 7.872 -4.416 1.00 0.00 N ATOM 837 CA ASP A 57 -5.884 7.049 -5.423 1.00 0.00 C ATOM 838 C ASP A 57 -5.735 5.619 -4.899 1.00 0.00 C ATOM 839 O ASP A 57 -5.744 5.394 -3.691 1.00 0.00 O ATOM 840 CB ASP A 57 -4.518 7.642 -5.803 1.00 0.00 C ATOM 841 CG ASP A 57 -4.520 8.233 -7.209 1.00 0.00 C ATOM 842 OD1 ASP A 57 -5.504 8.931 -7.569 1.00 0.00 O ATOM 843 OD2 ASP A 57 -3.565 7.953 -7.959 1.00 0.00 O ATOM 0 H ASP A 57 -5.948 8.498 -3.901 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.489 7.036 -6.330 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.247 8.416 -5.085 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.756 6.866 -5.738 1.00 0.00 H new ATOM 848 N THR A 58 -5.616 4.633 -5.781 1.00 0.00 N ATOM 849 CA THR A 58 -5.482 3.231 -5.417 1.00 0.00 C ATOM 850 C THR A 58 -4.062 2.951 -4.954 1.00 0.00 C ATOM 851 O THR A 58 -3.111 3.406 -5.590 1.00 0.00 O ATOM 852 CB THR A 58 -5.754 2.338 -6.641 1.00 0.00 C ATOM 853 OG1 THR A 58 -6.988 2.630 -7.274 1.00 0.00 O ATOM 854 CG2 THR A 58 -5.764 0.869 -6.229 1.00 0.00 C ATOM 0 H THR A 58 -5.610 4.791 -6.789 1.00 0.00 H new ATOM 0 HA THR A 58 -6.196 3.017 -4.622 1.00 0.00 H new ATOM 0 HB THR A 58 -4.951 2.540 -7.350 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.109 2.036 -8.044 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.957 0.247 -7.103 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.797 0.604 -5.802 1.00 0.00 H new ATOM 0 HG23 THR A 58 -6.545 0.705 -5.487 1.00 0.00 H new ATOM 862 N ILE A 59 -3.908 2.208 -3.861 1.00 0.00 N ATOM 863 CA ILE A 59 -2.601 1.831 -3.350 1.00 0.00 C ATOM 864 C ILE A 59 -2.361 0.409 -3.893 1.00 0.00 C ATOM 865 O ILE A 59 -3.261 -0.436 -3.823 1.00 0.00 O ATOM 866 CB ILE A 59 -2.608 1.899 -1.808 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.873 3.318 -1.241 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.291 1.338 -1.266 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.716 4.318 -1.318 1.00 0.00 C ATOM 0 H ILE A 59 -4.688 1.853 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.798 2.496 -3.667 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.446 1.290 -1.471 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.725 3.743 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.166 3.217 -0.196 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.296 1.386 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.179 0.301 -1.583 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.459 1.927 -1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.029 5.270 -0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.863 3.932 -0.760 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.431 4.465 -2.360 1.00 0.00 H new ATOM 881 N MET A 60 -1.171 0.129 -4.436 1.00 0.00 N ATOM 882 CA MET A 60 -0.828 -1.175 -5.007 1.00 0.00 C ATOM 883 C MET A 60 0.608 -1.563 -4.646 1.00 0.00 C ATOM 884 O MET A 60 1.431 -0.696 -4.342 1.00 0.00 O ATOM 885 CB MET A 60 -0.979 -1.125 -6.539 1.00 0.00 C ATOM 886 CG MET A 60 -2.366 -0.674 -7.015 1.00 0.00 C ATOM 887 SD MET A 60 -2.527 -0.444 -8.802 1.00 0.00 S ATOM 888 CE MET A 60 -2.372 -2.152 -9.384 1.00 0.00 C ATOM 0 H MET A 60 -0.413 0.809 -4.491 1.00 0.00 H new ATOM 0 HA MET A 60 -1.505 -1.923 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.228 -0.447 -6.946 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.770 -2.114 -6.947 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.101 -1.411 -6.691 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.616 0.264 -6.520 1.00 0.00 H new ATOM 0 HE1 MET A 60 -2.539 -2.186 -10.461 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.372 -2.523 -9.160 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.111 -2.776 -8.882 1.00 0.00 H new ATOM 898 N GLU A 61 0.932 -2.856 -4.748 1.00 0.00 N ATOM 899 CA GLU A 61 2.254 -3.415 -4.439 1.00 0.00 C ATOM 900 C GLU A 61 3.385 -2.780 -5.256 1.00 0.00 C ATOM 901 O GLU A 61 4.497 -2.613 -4.760 1.00 0.00 O ATOM 902 CB GLU A 61 2.253 -4.941 -4.664 1.00 0.00 C ATOM 903 CG GLU A 61 2.077 -5.369 -6.132 1.00 0.00 C ATOM 904 CD GLU A 61 2.210 -6.875 -6.305 1.00 0.00 C ATOM 905 OE1 GLU A 61 1.260 -7.618 -5.985 1.00 0.00 O ATOM 906 OE2 GLU A 61 3.264 -7.343 -6.797 1.00 0.00 O ATOM 0 H GLU A 61 0.264 -3.563 -5.056 1.00 0.00 H new ATOM 0 HA GLU A 61 2.446 -3.186 -3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.190 -5.352 -4.289 1.00 0.00 H new ATOM 0 HB3 GLU A 61 1.452 -5.383 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 61 1.098 -5.048 -6.489 1.00 0.00 H new ATOM 0 HG3 GLU A 61 2.822 -4.866 -6.748 1.00 0.00 H new ATOM 913 N GLU A 62 3.102 -2.396 -6.498 1.00 0.00 N ATOM 914 CA GLU A 62 4.049 -1.797 -7.432 1.00 0.00 C ATOM 915 C GLU A 62 4.373 -0.333 -7.122 1.00 0.00 C ATOM 916 O GLU A 62 5.197 0.270 -7.812 1.00 0.00 O ATOM 917 CB GLU A 62 3.510 -1.981 -8.860 1.00 0.00 C ATOM 918 CG GLU A 62 2.161 -1.289 -9.101 1.00 0.00 C ATOM 919 CD GLU A 62 1.572 -1.744 -10.431 1.00 0.00 C ATOM 920 OE1 GLU A 62 0.931 -2.820 -10.459 1.00 0.00 O ATOM 921 OE2 GLU A 62 1.811 -1.068 -11.457 1.00 0.00 O ATOM 0 H GLU A 62 2.169 -2.498 -6.897 1.00 0.00 H new ATOM 0 HA GLU A 62 5.004 -2.313 -7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.241 -1.591 -9.568 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.404 -3.046 -9.065 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.472 -1.524 -8.289 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.293 -0.207 -9.104 1.00 0.00 H new ATOM 928 N LEU A 63 3.744 0.241 -6.095 1.00 0.00 N ATOM 929 CA LEU A 63 3.929 1.625 -5.665 1.00 0.00 C ATOM 930 C LEU A 63 4.684 1.684 -4.339 1.00 0.00 C ATOM 931 O LEU A 63 4.860 2.780 -3.805 1.00 0.00 O ATOM 932 CB LEU A 63 2.566 2.342 -5.552 1.00 0.00 C ATOM 933 CG LEU A 63 1.666 2.158 -6.803 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.291 2.802 -6.655 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.298 2.726 -8.071 1.00 0.00 C ATOM 0 H LEU A 63 3.069 -0.264 -5.521 1.00 0.00 H new ATOM 0 HA LEU A 63 4.527 2.141 -6.416 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.038 1.966 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.736 3.406 -5.390 1.00 0.00 H new ATOM 0 HG LEU A 63 1.556 1.077 -6.889 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.288 2.637 -7.564 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.230 2.357 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.407 3.873 -6.488 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.625 2.570 -8.914 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.476 3.794 -7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.245 2.221 -8.263 1.00 0.00 H new ATOM 947 N VAL A 64 5.127 0.544 -3.799 1.00 0.00 N ATOM 948 CA VAL A 64 5.846 0.463 -2.538 1.00 0.00 C ATOM 949 C VAL A 64 7.127 -0.351 -2.684 1.00 0.00 C ATOM 950 O VAL A 64 7.197 -1.328 -3.436 1.00 0.00 O ATOM 951 CB VAL A 64 4.940 -0.086 -1.418 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.953 0.976 -0.936 1.00 0.00 C ATOM 953 CG2 VAL A 64 4.118 -1.316 -1.820 1.00 0.00 C ATOM 0 H VAL A 64 4.989 -0.364 -4.242 1.00 0.00 H new ATOM 0 HA VAL A 64 6.139 1.473 -2.252 1.00 0.00 H new ATOM 0 HB VAL A 64 5.635 -0.377 -0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.328 0.560 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.502 1.834 -0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.324 1.293 -1.768 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.509 -1.638 -0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.470 -1.062 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.790 -2.123 -2.112 1.00 0.00 H new ATOM 963 N ASP A 65 8.144 0.082 -1.949 1.00 0.00 N ATOM 964 CA ASP A 65 9.473 -0.514 -1.906 1.00 0.00 C ATOM 965 C ASP A 65 9.559 -1.569 -0.794 1.00 0.00 C ATOM 966 O ASP A 65 8.625 -1.734 -0.002 1.00 0.00 O ATOM 967 CB ASP A 65 10.457 0.632 -1.646 1.00 0.00 C ATOM 968 CG ASP A 65 11.932 0.248 -1.657 1.00 0.00 C ATOM 969 OD1 ASP A 65 12.369 -0.648 -2.414 1.00 0.00 O ATOM 970 OD2 ASP A 65 12.690 0.888 -0.898 1.00 0.00 O ATOM 0 H ASP A 65 8.061 0.895 -1.339 1.00 0.00 H new ATOM 0 HA ASP A 65 9.705 -1.022 -2.842 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.295 1.404 -2.398 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.223 1.076 -0.678 1.00 0.00 H new